(2S)-6-bromo-2-methyl-8-nitro-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carboxylic acid

C13H9BrN2O6 — CID 135370187

IUPAC(2S)-6-bromo-2-methyl-8-nitro-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carboxylic acid
SMILESC[C@H]1COc2c(Br)cc([N+](=O)[O-])c3cc(C(=O)O)c(=O)n1c23
InChIInChI=1S/C13H9BrN2O6/c1-5-4-22-11-8(14)3-9(16(20)21)6-2-7(13(18)19)12(17)15(5)10(6)11/h2-3,5H,4H2,1H3,(H,18,19)/t5-/m0/s1
InChIKeyFQMMCGYFUHVNRS-YFKPBYRVSA-N
MW369.13 g/mol
LogP2.32
Rot. Bonds2

About (2S)-6-bromo-2-methyl-8-nitro-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carboxylic acid

(2S)-6-bromo-2-methyl-8-nitro-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carboxylic acid (PubChem CID 135370187) has the molecular formula C13H9BrN2O6 and a molecular weight of 369.13 g/mol. Its IUPAC name is (2S)-6-bromo-2-methyl-8-nitro-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carboxylic acid.

Molecular Properties

Compound Name(2S)-6-bromo-2-methyl-8-nitro-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carboxylic acid
PubChem CID135370187
Molecular FormulaC13H9BrN2O6
Molecular Weight369.13 g/mol
Exact Mass367.96
IUPAC Name(2S)-6-bromo-2-methyl-8-nitro-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carboxylic acid
SMILESC[C@H]1COc2c(Br)cc([N+](=O)[O-])c3cc(C(=O)O)c(=O)n1c23
InChIInChI=1S/C13H9BrN2O6/c1-5-4-22-11-8(14)3-9(16(20)21)6-2-7(13(18)19)12(17)15(5)10(6)11/h2-3,5H,4H2,1H3,(H,18,19)/t5-/m0/s1
InChIKeyFQMMCGYFUHVNRS-YFKPBYRVSA-N
XLogP2.32
TPSA111.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.13
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-6-[(3R)-3-(1-aminocyclopropyl)pyrrolidin-1-yl]-7-methoxy-2-methyl-8-nitro-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carboxylic acid
CID 135369700
(2S)-6-(3,9-diazabicyclo[3.3.1]nonan-3-yl)-7-fluoro-2-methyl-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylic acid
CID 135369841
(2R)-6-bromo-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
CID 70384057
(2S)-6-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-7-fluoro-2-methyl-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylic acid
CID 164614954
(2S)-8-ethyl-7-fluoro-2-methyl-6-[(3R)-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]pyrrolidin-1-yl]-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylic acid
CID 135370060
(2S)-7-fluoro-2-methyl-6-[(3R)-3-[1-(methylamino)cyclopropyl]pyrrolidin-1-yl]-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylic acid
CID 135369713
4-bromo-5-chlorosulfonyl-2-nitrobenzoic acid
CID 22101406
2-methoxy-3,4-dimethyl-5-nitrobenzoic acid
CID 50883106
5-[(3-bromo-5-nitro-4-oxo-1-pyridinyl)methyl]-2-methylfuran-3-carboxylic acid
CID 103961673
2-bromo-4-iodo-5-nitrobenzoic acid
CID 130624780
(2,2,2-trifluoroacetyl) (2S)-6-[(3R)-3-(1-aminocyclopropyl)pyrrolidin-1-yl]-8-fluoro-2-methyl-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate
CID 135369826
5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-nitrobenzoic acid
CID 26598019

Frequently Asked Questions

What is the IUPAC name of (2S)-6-bromo-2-methyl-8-nitro-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carboxylic acid?
The IUPAC name of (2S)-6-bromo-2-methyl-8-nitro-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carboxylic acid (CID 135370187) is (2S)-6-bromo-2-methyl-8-nitro-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carboxylic acid.
What is the SMILES notation for (2S)-6-bromo-2-methyl-8-nitro-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carboxylic acid?
The canonical SMILES for (2S)-6-bromo-2-methyl-8-nitro-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carboxylic acid is C[C@H]1COc2c(Br)cc([N+](=O)[O-])c3cc(C(=O)O)c(=O)n1c23.
What is the InChIKey of (2S)-6-bromo-2-methyl-8-nitro-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carboxylic acid?
The InChIKey is FQMMCGYFUHVNRS-YFKPBYRVSA-N. The full InChI is InChI=1S/C13H9BrN2O6/c1-5-4-22-11-8(14)3-9(16(20)21)6-2-7(13(18)19)12(17)15(5)10(6)11/h2-3,5H,4H2,1H3,(H,18,19)/t5-/m0/s1.
What are the key properties of (2S)-6-bromo-2-methyl-8-nitro-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carboxylic acid?
(2S)-6-bromo-2-methyl-8-nitro-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carboxylic acid has a molecular weight of 369.13 g/mol, XLogP of 2.32, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-bromo-2-methyl-8-nitro-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carboxylic acid is sourced from PubChem (CID 135370187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).